OESetScoreComponentΒΆ

bool OESetScoreComponent(OEChem::OEMolBase& pose,
                         OEDock& dock,
                         std::string component,
                         std::string tag)

Assigns the component of pose’s score, calculated with dock’s OEDock::ScoreLigandComponent method, to pose’s float generic data (with tag tag) on pose.

bool OESetScoreComponent(OEChem::OEMolBase& pose,
                         OEScore& score,
                         std::string component,
                         std::string tag)

Assigns the component of pose’s score, calculated with score’s OEScore::ScoreLigandComponent method, to pose’s float generic data (with tag tag) on pose.

bool OESetScoreComponent(OEChem::OEMCMolBase& pose,
                         OEDock& dock,
                         std::string component,
                         std::string tag,
                         bool sortPoses = false)

Assigns the component of the score of each pose of poses, calculated with dock’s OEDock::ScoreLigandComponent method, to float generic data (with tag tag) on the pose.

If sortPoses is true the poses will also be sorted by score.

bool OESetScoreComponent(OEChem::OEMCMolBase& poses,
                         OEScore& score,
                         std::string component,
                         std::string tag,
                         bool sortPoses = false)

Assigns the component of the score of each pose of poses, calculated with score’s OEScore::ScoreLigandComponent method, to float generic data (with tag tag) on the pose.

If sortPoses is true the poses will also be sorted by score.